Hmdb loader

Showing metabocard for (+)-Sabinene (HMDB0036076)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:08:46 UTC
Update Date2022-03-07 02:54:46 UTC
HMDB IDHMDB0036076
Secondary Accession Numbers
  • HMDB36076
Metabolite Identification
Common Name(+)-Sabinene
DescriptionSabinene (CAS: 3387-41-5) belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, sabinene is considered to be an isoprenoid lipid molecule. Sabinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (+)-Sabinene, also known as (+)-4(10)-thujene, is found in common sage and Myristica fragrans (nutmeg).
Structure
Data?1583785995
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036076 ((+)-Sabinene)

  Mrv1652309272007422D          

 10 11  0  0  0  0            999 V2000
10004.9476 9995.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8310 9996.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0501 9997.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3827 9997.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6376 9996.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4626 9996.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7175 9997.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8304 9997.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0235 9997.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0849 9998.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  1  1  0  0  0
  5  2  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036076 ((+)-Sabinene)

HMDB0036076
     RDKit          3D
(+)-Sabinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1519   -1.0086   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.3604   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    1.1028   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.2205    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.0332    0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6375    0.3139    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    1.1097   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9027   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -1.2341    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -0.9269   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2337   -2.0883   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.4609   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.5718   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    1.6117    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.2334    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    2.1783    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.9468    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.1342   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.1887   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6287   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.4000   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.6094    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.5382   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -1.1274    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.0968    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.5197   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  6
M  END
Download

3D SDF for HMDB0036076 ((+)-Sabinene)

  Mrv1652309272007422D          

 10 11  0  0  0  0            999 V2000
10004.9476 9995.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8310 9996.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0501 9997.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3827 9997.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6376 9996.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4626 9996.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7175 9997.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8304 9997.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0235 9997.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0849 9998.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  1  1  0  0  0
  5  2  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036076

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@]12C[C@@H]1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1

> <INCHI_KEY>
NDVASEGYNIMXJL-NXEZZACHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.24278988407945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sabinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036076 ((+)-Sabinene)

HMDB0036076
     RDKit          3D
(+)-Sabinene
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1519   -1.0086   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.3604   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    1.1028   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.2205    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.0332    0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6375    0.3139    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    1.1097   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -0.9027   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -1.2341    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -0.9269   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2337   -2.0883   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.4609   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    1.5718   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    1.6117    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.2334    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    2.1783    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.9468    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.1342   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.1887   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.6287   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.4000   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -1.6094    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.5382   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -1.1274    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.0968    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.5197   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  6
M  END
Download

PDB for HMDB0036076 ((+)-Sabinene)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8675.9028658.518   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8671.9518660.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8674.2278662.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8672.9818661.229   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.4578659.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8674.9978659.764   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8675.4738661.229   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.9508662.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8670.4448662.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8672.4258663.837   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    4    5                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5    2    8                                             
CONECT    5    4    6    2                                                  
CONECT    6    5    7    1                                                  
CONECT    7    3    6                                                       
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for HMDB0036076 ((+)-Sabinene)

COMPND    HMDB0036076
HETATM    1  C1  UNL     1       3.152  -1.009  -0.258  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.013  -0.360  -0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.856   1.103  -0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.599   1.220   0.774  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.251   0.033   0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.638   0.314   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.684   1.110  -1.270  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.490  -0.903  -0.166  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.099  -1.234   1.180  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.649  -0.927  -0.183  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.234  -2.088  -0.336  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.108  -0.461  -0.246  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.720   1.572  -1.070  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.720   1.612   0.393  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.890   1.233   1.846  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.117   2.178   0.498  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.137   0.947   0.806  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.106   2.134  -1.112  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.676   1.189  -1.721  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.338   0.629  -2.035  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.304  -1.400  -1.163  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.474  -1.609   0.667  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.556  -0.538  -0.242  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.751  -1.127   2.075  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.568  -2.097   1.222  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.314  -1.520  -1.057  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    9   10
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   26
END
Download

SMILES for HMDB0036076 ((+)-Sabinene)

CC(C)[C@@]12C[C@@H]1C(=C)CC2
Download

INCHI for HMDB0036076 ((+)-Sabinene)

InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,5R)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneChEBI
(1R,5R)-SabineneChEBI
(1R,5R)-(+)-4(10)-ThujeneHMDB
(1R,5R)-(+)-SabineneHMDB
(1R,5R)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneHMDB
4(10)-ThujeneHMDB
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
SabeneneHMDB
SabinenHMDB
SabineneHMDB
(+)-4(10)-ThujeneHMDB
(+)-SabineneHMDB
d-4(10)-ThujenePhytoBank
d-SabinenePhytoBank
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
Traditional Name(+)-sabinene
CAS Registry Number2009-00-9
SMILES
CC(C)[C@@]12C[C@@H]1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1
InChI KeyNDVASEGYNIMXJL-NXEZZACHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point163.00 to 164.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.130 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097355
KNApSAcK IDC00000857
Chemspider ID9063235
KEGG Compound IDC20230
BioCyc IDCPD-14013
BiGG IDNot Available
Wikipedia LinkSabinene
METLIN IDNot Available
PubChem Compound10887971
PDB IDNot Available
ChEBI ID50029
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1374251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.